PubChemLite - Aequorine (C26H21N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(C3=O)(CC4=CC=C(C=C4)O)O)C5=CC=C(C=C5)O

InChI

InChI=1S/C26H21N3O4/c30-20-10-6-18(7-11-20)15-26(33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2

InChIKey

ULLMMKZQNNBLRN-UHFFFAOYSA-N

Compound name

8-benzyl-2-hydroxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	440.16048	207.0
[M+Na]+	462.14242	215.5
[M-H]-	438.14592	213.9
[M+NH4]+	457.18702	214.2
[M+K]+	478.11636	207.3
[M+H-H2O]+	422.15046	194.9
[M+HCOO]-	484.15140	220.8
[M+CH3COO]-	498.16705	214.4
[M+Na-2H]-	460.12787	208.1
[M]+	439.15265	206.5
[M]-	439.15375	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.16048

207.0

[M+Na]+

462.14242

215.5

[M-H]-

438.14592

213.9

[M+NH4]+

457.18702

214.2

[M+K]+

478.11636

207.3

[M+H-H2O]+

422.15046

194.9

[M+HCOO]-

484.15140

220.8

[M+CH3COO]-

498.16705

214.4

[M+Na-2H]-

460.12787

208.1

[M]+

439.15265

206.5

[M]-

439.15375

206.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Aequorine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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